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ChemSpider 2D Image | 7-{4-[4-(2-Methylphenyl)-1-piperazinyl]butoxy}-3,4-dihydro-1,8-naphthyridin-2(1H)-one | C23H30N4O2

7-{4-[4-(2-Methylphenyl)-1-piperazinyl]butoxy}-3,4-dihydro-1,8-naphthyridin-2(1H)-one

  • Molecular FormulaC23H30N4O2
  • Average mass394.510 Da
  • Monoisotopic mass394.236877 Da
  • ChemSpider ID19881536

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,8-Naphthyridin-2(1H)-one, 3,4-dihydro-7-[4-[4-(2-methylphenyl)-1-piperazinyl]butoxy]- [ACD/Index Name]
7-{4-[4-(2-Methylphenyl)-1-piperazinyl]butoxy}-3,4-dihydro-1,8-naphthyridin-2(1H)-on [German] [ACD/IUPAC Name]
7-{4-[4-(2-Methylphenyl)-1-piperazinyl]butoxy}-3,4-dihydro-1,8-naphthyridin-2(1H)-one [ACD/IUPAC Name]
7-{4-[4-(2-Méthylphényl)-1-pipérazinyl]butoxy}-3,4-dihydro-1,8-naphtyridin-2(1H)-one [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 605.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 319.8±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 113.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 6.67
ACD/KOC (pH 5.5): 38.51
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 259.13
ACD/KOC (pH 7.4): 1495.25
Polar Surface Area: 58 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 340.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-012  (Modified Grain method)
    Subcooled liquid VP: 3.58E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5945
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  188.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -16.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4460
   Biowin2 (Non-Linear Model)     :   0.0702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3415  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0115
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6247
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.77E-008 Pa (3.58E-010 mm Hg)
  Log Koa (Koawin est  ): 20.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.8 
       Octanol/air (Koa) model:  7.96E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 336.5021 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.886 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.062E+005
      Log Koc:  5.314 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.677 (BCF = 475.7)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.286E+014  hours   (2.619E+013 days)
    Half-Life from Model Lake : 6.857E+015  hours   (2.857E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23e-008       0.763        1000       
   Water     3.68            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  4.29            3.89e+004    0          
     Persistence Time: 8.46e+003 hr

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